Beta-BUTYROLACTONE

C₄H₆O₂CAS 3068-88-086.09 g/mol

Open in Covalent MOL file

Ester Lactone

Properties

Molecular formula: C₄H₆O₂
Molar mass: 86.09 g/mol
Exact mass: 86.0368 Da
Density: 1.044 g/mL (at 15.63 °C)
Melting point: −43.5 °C
Boiling point: 56–58 °C (at 9 Torr)
Flash point: 60 °C
Water solubility: ≥ 100 g/L (22.8 °C)
logP: 0.32Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0

Hazards

Warning

H226 Flammable liquid and vapor100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation97.6% of notifiers
H351 Suspected of causing cancer100% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P210, P233, P240, P241, P242, P243, P264, P264+P265, P280, P302+P352, P303+P361+P353, P305+P351+P338, P318, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P235, P405, P501

Identifiers

CAS number

3068-88-0

SMILES

CC1CC(=O)O1

InChIKey

GSCLMSFRWBPUSK-UHFFFAOYSA-N

InChI

InChI=1S/C4H6O2/c1-3-2-4(5)6-3/h3H,2H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

14 names · show all

β-Butyrolactone
2-Oxetanone, 4-methyl-
Butyric acid, 3-hydroxy-, β-lactone
Butyric acid, β-hydroxy-, lactone
4-Methyl-2-oxetanone
3-Hydroxybutyric acid lactone
Butanoic acid, 3-hydroxy-, β-lactone
β-Methylpropiolactone
β-Methyl-β-propiolactone
(±)-β-Butyrolactone
(RS)-β-Butyrolactone
DL-β-Butyrolactone
(±)-β-Methylpropiolactone
rac-β-Butyrolactone

Work with Beta-BUTYROLACTONE

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Gamma-valerolactone108-29-258 % similar (R)-Gamma-valerolactone58917-25-258 % similar Delta-Hexalactone823-22-354 % similar Diisopropyl malonate13195-64-744 % similar Isovaleric anhydride1468-39-944 % similar Dihydro-4-methyl-2H-pyran-2,6(3H)-dione4166-53-444 % similar Diisopropyl succinate924-88-944 % similar Cyclohexyl isovalerate7774-44-943 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Crotonic acid107-93-7 Vinyl acetate108-05-4 1,4-Butynediol110-65-6 Diepoxybutane1464-53-5 Cyclopropanecarboxylic acid1759-53-1 Allyl formate1838-59-1 3-Oxotetrahydrofuran22929-52-8 3,6-Dioxabicyclo[3.1.0]hexane285-69-8

Elsewhere

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